Events

North America hands-on software workshop series

Overview

Join one or more of our hands-on software workshops to learn essential skills that will enhance your comp chem toolbox.


Rapid approach to new scaffold generation

November 12th, 11am - 1pm

Scaffold hopping remains a central task in medicinal chemistry for generating and protecting intellectual property. This hands-on workshop will focus on quickly generating novel ideas and bioisosteres for molecule cores using Spark. The standard functionality of Spark™ as well as advanced search options will be presented. Topics include the choice of databases to search, how to link searches and results to available databases, using excluded volumes, field point and pharmacophore constraints to incorporate relevant protein information in the search.

Hands-on: If you wish to follow along in this hands-on workshop then please bring a laptop (a download link to Spark will be provided before the event if needed).

Who should attend: Medicinal, synthetic and computational chemists. Some familiarity with Spark an advantage.

Location: Charles Room, 14th Floor, CIC, 1 Broadway, Cambridge MA

Register


Using machine learning and other methods to build predictive QSAR models

December 10th, 11am - 1pm

This hands-on workshop will focus on using Forge™, Cresset’s methods for developing 3D and 2D-QSAR models. We will show how to easily apply SVM, RVM, Random Forest, and kNN methods to build multiple models and choose between them; interpret 3D-QSAR models to explain observed SAR; use the models to predict activity for new compound design; use the visual feedback to improve compound design.

Hands-on: If you wish to follow along in this hands-on workshop then please bring a laptop (a download link to Forge will be provided before the event if needed).

Who should attend: Computational chemists. Some familiarity with alignment in Forge an advantage.

Location: Bogota Room, 3rd Floor, CIC, 1 Broadway, Cambridge MA

Register


Exploring accessible R-groups using electrostatics and shape

January 14th, 11am - 1pm

Spark™ offers a rapid strategy for the identification of R-group replacements to explore new space. We will demonstrate in this hands-on workshop how Spark finds biologically equivalent replacements using electrostatic and shape character for key moieties in your molecule. Topics covered include R-group replacement, grow a ligand into new space, guided by existing ligands mapping a different region of the active site of your protein.

Hands-on: If you wish to follow along in this hands-on workshop then please bring a laptop (a download link to Spark will be provided before the event if needed).

Who should attend: Medicinal, synthetic and computational chemists with some experience of Spark.

Location: Charles Room, 14th Floor, CIC, 1 Broadway, Cambridge MA

Register


Register

North America workshop series
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Nov 12 • Rapid approach to new scaffold generation*
Dec 10 • Building predictive QSAR models using ML*
Jan 14 • Exploring accessible R-groups*
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Location

Each workshop will be held at CIC, 1 Broadway, Cambridge MA.